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CHEMDIV-ZINC04128322

 MMsINC code: MMs00928361
Type: Neutral
Formula: C21H31N3O3S
SMILES:   s1cccc1CN(C(=O)CNC(=O)C)C1(CCCCC1)C(=O)NC1CCCC1
InChI:   InChI=1/C21H31N3O3S/c1-16(25)22-14-19(26)24(15-18-10-7-13-28-18)21(11-5-2-6-12-21)20(27)23-17-8-3-4-9-17/h7,10,13,17H,2-6,8-9,11-12,14-15H2,1H3,(H,22,25)(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.563 g/mol  logS: -4.01125  SlogP: 3.2409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294124  Sterimol/B1: 2.18894  Sterimol/B2: 4.69406  Sterimol/B3: 5.19415
  Sterimol/B4: 9.88546  Sterimol/L: 14.6626 
 
 Surface and Volume Properties
  Accessible surface: 637.518  Positive charged surface: 422.133  Negative charged surface: 215.386  Volume: 386.25
  Hydrophobic surface: 547.739  Hydrophilic surface: 89.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.